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Van der Waals Density Functional for General Geometries
Open accessAbstract
A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [Phys. Rev. Lett. 91, 126402 (2003)]]. It includes van der Waals forces in a seamless fashion. By expansion to second order in a carefully chosen quantity contained in the long-range part of the correlation functional, the nonlocal correlations are expressed in terms of a density-density interaction formula. It contains a relatively simple parametrized kernel, with parameters determined by the local density and its gradient. The proposed functional is applied to rare gas and benzene dimers, where it is shown to give a realistic description.
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Citations
Cited by
Effect of the damping function in dispersion corrected density functional theory
Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
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Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., et al. (2017) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/aa8f79 · Cited by 8,361
Tkatchenko, A., & Scheffler, M. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.073005 · Cited by 6,286
Van der Waals density functionals applied to solids
Klimeš, J., Bowler, D. R., & Michaelides, A. (2011) · Physical Review B · doi:10.1103/physrevb.83.195131 · Cited by 4,624
Metadata
- Authors
- Dion, M., Rydberg, H., Schröder, E., Langreth, D. C., & Lundqvist, B. I.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2004-06-16
- Volume
- 92
- Issue
- 24
- Pages
- 246401-246401
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2003193361
- Cited by
- 5,622
- References
- 0
- FWCI
- 24.16
- Type
- journal article
- Language
- en
- Open access
- green
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- Dion, M., Rydberg, H., Schröder, E., Langreth, D. C., & Lundqvist, B. I. (2004). Van der Waals Density Functional for General Geometries. Physical Review Letters. https://doi.org/10.1103/physrevlett.92.246401
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